Mols2grid 2.2.0 is out with full Marimo support 🎅 Huge thanks to @n283t.bsky.social for the contribution! See this for an example linking mols2grid selections with marimo's UI table: github.com/cbouy/mols2g... N283T: x.com/tbsng_ktkm0923

David Errington and Cédric Bouysset @recursionpharma.bsky.social recently published a study that challenges the current benchmarks in protein–ligand pose prediction. Register for the upcoming webinar to learn more: attendee.gotowebinar.com/register/599... ⌛9th Sept - 15:00 (BST) #DrugDiscovery

Our work “Assessing interaction recovery of predicted protein-ligand poses” with David Errington, @cschneider.bsky.social and @fdreyer.bsky.social, previously presented at NeurIPS, is now published in the Journal of Cheminformatics! 🎉 Check out the full paper here: rdcu.be/emKgd

#mdaUGM2025 is officially happening! Abstracts and travel bursary applications are being accepted from now until the July 15, 2025 deadline: www.mdanalysis.org/2025/04/13/u.... 🗓️ November 9-11, 2025 📍Tempe, Arizona, USA (and online) #open-source-software #molecular #simulations #streaming

We're offering a fully funded PhD at the intersection of ML/AI and the natural sciences with a focus on sustainability and chemistry. You'll work at WUR in the Netherlands, ranked #3 in environ. sciences, #1 in agricultural science, #38 in life sciences (QS). Apply here: www.wur.nl/nl/vacature/...

Happy to share that I'll be once again mentoring Google Summer of Code applicants with MDAnalysis 🤠 This year, alongside pure-MDAnalysis projects, we have collaborative projects on MolecularNodes, WESTPA... and 3 projects ideas for ProLIF ✨ More info in the post below 👇

Here's a first: I'm hiring a PhD student. If you have (or know someone who has) a strong background and interest in computational (bio)chemistry or computer science (especially 3D computer vision), let's work together 😊 www.wur.nl/nl/vacature/...